7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile

C18H17Cl2N3O — CID 57399765

IUPAC7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCCCC1)NC2=O
InChIInChI=1S/C18H17Cl2N3O/c1-23-15-10(5-6-12(19)14(15)20)13-11(9-21)18(7-3-2-4-8-18)22-17(24)16(13)23/h5-6,11H,2-4,7-8H2,1H3,(H,22,24)
InChIKeyLPRAAFVRHHOEIG-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.54
Rot. Bonds

About 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile

7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile (PubChem CID 57399765) has the molecular formula C18H17Cl2N3O and a molecular weight of 362.26 g/mol. Its IUPAC name is 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile.

Molecular Properties

Compound Name7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile
PubChem CID57399765
Molecular FormulaC18H17Cl2N3O
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCCCC1)NC2=O
InChIInChI=1S/C18H17Cl2N3O/c1-23-15-10(5-6-12(19)14(15)20)13-11(9-21)18(7-3-2-4-8-18)22-17(24)16(13)23/h5-6,11H,2-4,7-8H2,1H3,(H,22,24)
InChIKeyLPRAAFVRHHOEIG-UHFFFAOYSA-N
XLogP4.54
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile?
The IUPAC name of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile (CID 57399765) is 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile.
What is the SMILES notation for 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile?
The canonical SMILES for 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile is Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCCCC1)NC2=O.
What is the InChIKey of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile?
The InChIKey is LPRAAFVRHHOEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O/c1-23-15-10(5-6-12(19)14(15)20)13-11(9-21)18(7-3-2-4-8-18)22-17(24)16(13)23/h5-6,11H,2-4,7-8H2,1H3,(H,22,24).
What are the key properties of 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile?
7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile has a molecular weight of 362.26 g/mol, XLogP of 4.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,1'-cyclohexane]-4-carbonitrile is sourced from PubChem (CID 57399765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).